2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid

C13H19NO4 — CID 117385932

IUPAC2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1c(OC)ccc(CC(N)C(=O)O)c1OC
InChIInChI=1S/C13H19NO4/c1-4-9-11(17-2)6-5-8(12(9)18-3)7-10(14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyAWPHTMPMXKVTOP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.22
Rot. Bonds6

About 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid

2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid (PubChem CID 117385932) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
PubChem CID117385932
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1c(OC)ccc(CC(N)C(=O)O)c1OC
InChIInChI=1S/C13H19NO4/c1-4-9-11(17-2)6-5-8(12(9)18-3)7-10(14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyAWPHTMPMXKVTOP-UHFFFAOYSA-N
XLogP1.22
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propanoic acid
CID 117426358
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(8-methoxy-2-oxo-1H-quinolin-5-yl)propanoic acid
CID 13342139
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid (CID 117385932) is 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid is CCc1c(OC)ccc(CC(N)C(=O)O)c1OC.
What is the InChIKey of 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is AWPHTMPMXKVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9-11(17-2)6-5-8(12(9)18-3)7-10(14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid?
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117385932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).